General Information of the Compound
| Compound ID |
CP0440012
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| Compound Name |
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
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| Structure |
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| Formula |
C40H48N6O6S2
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| Molecular Weight |
772.994
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| Canonical SMILES |
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc(s1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc(s1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
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| InChI |
InChI=1S/C40H48N6O6S2/c1-23(2)33(43-39(49)51-5)37(47)45-19-7-9-29(45)35-41-21-31(53-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)32-22-42-36(54-32)30-10-8-20-46(30)38(48)34(24(3)4)44-40(50)52-6/h11-18,21-24,29-30,33-34H,7-10,19-20H2,1-6H3,(H,43,49)(H,44,50)/t29-,30-,33-,34-/m0/s1
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| InChIKey |
YTNXDTFUALFABS-ANFUHZJESA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound